pyrazophos_CONF225_water

Title:	pyrazophos_CONF225_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/268564
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H20N3O5PS
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

44
pyrazophos_CONF225_water
S	3.020388	1.391650	1.469500
P	3.262838	-0.004988	0.182092
O	1.973695	-0.305225	-0.771365
O	3.565429	-1.466661	0.720608
O	4.372392	0.185519	-0.935127
O	-4.991503	1.137560	-1.371635
O	-6.015862	-0.169847	0.121028
N	-1.347228	-0.082722	-0.371262
N	-2.133837	-1.159113	1.588464
N	-0.225310	0.188170	-1.045838
C	-1.122178	-0.800054	0.789652
C	-3.635221	-0.097480	0.054216
C	-2.582523	0.267752	-0.740977
C	-3.357736	-0.836805	1.256125
C	0.708254	-0.370698	-0.307441
C	0.240388	-1.003265	0.849162
C	-4.424763	-1.269434	2.205573
C	-5.003963	0.266543	-0.375275
C	4.358186	-1.706098	1.906042
C	4.504002	1.425895	-1.673169
C	-6.240976	1.538056	-1.964401
C	5.820463	-1.408491	1.690502
C	5.678349	2.222156	-1.168992
C	-6.766305	0.510791	-2.939086
H	-2.666926	0.818188	-1.666187
H	0.794109	-1.532948	1.605257
H	-5.094039	-1.998005	1.749315
H	-3.962278	-1.727454	3.076076
H	-5.035046	-0.430728	2.538039
H	4.201402	-2.759010	2.130499
H	3.951377	-1.119856	2.731679
H	3.582440	2.007314	-1.613615
H	4.641548	1.131342	-2.711686
H	-6.969085	1.763523	-1.184845
H	-6.005300	2.467506	-2.478672
H	6.223491	-1.964441	0.844482
H	6.372308	-1.708489	2.581563
H	6.006563	-0.345551	1.533873
H	6.603650	1.650419	-1.228713
H	5.530127	2.545434	-0.139667
H	5.794805	3.111915	-1.787702
H	-7.052936	-0.419492	-2.450735
H	-7.652829	0.914429	-3.428775
H	-6.032781	0.287229	-3.713468

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P2	1.914889
P2	O3	1.631292
P2	O4	1.586836
P2	O5	1.586058
O3	C15	1.349390
O4	C19	1.446045
O5	C20	1.449331
O6	C21	1.439775
O6	C18	1.323465
O7	C18	1.208591
N8	C11	1.383089
N8	N10	1.336838
N8	C13	1.336217
N9	C11	1.338087
N9	C14	1.308534
N10	C15	1.314954
C11	C16	1.378921
C12	C18	1.480010
C12	C14	1.438118
C12	C13	1.368904
C13	H25	1.079869
C14	C17	1.492369
C15	C16	1.398846
C16	H26	1.076499
C17	H27	1.089457
C17	H29	1.089223
C17	H28	1.086945
C19	C22	1.507741
C19	H31	1.091261
C19	H30	1.087927
C20	C23	1.505761
C20	H32	1.091270
C20	H33	1.088209
C21	C24	1.510382
C21	H34	1.090269
C21	H35	1.088069
C22	H38	1.090416
C22	H37	1.090193
C22	H36	1.089615
C23	H41	1.089970
C23	H39	1.089326
C23	H40	1.089031
C24	H43	1.090249
C24	H44	1.089819
C24	H42	1.089069

Solvation input


CPCM Dielectric	-0.03515682Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1825.70615777	Eh
Nuclear Repulsion	2438.95055373	Eh
Electronic Energy	-4264.65671150	Eh
One Electron Energy	-7354.77399420	Eh
Two Electron Energy	3090.11728270	Eh
Potential Energy	-3645.42108367	Eh
Kinetic Energy	1819.71492590	Eh
Virial Ratio	2.00329240
Dispersion correction	-0.019898501	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.48678	-0.30080	0.18598
y	2.12017	-1.78693	0.33324
z	-4.14151	3.03135	-1.11016
μ [Debye]			2.98387

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.70615777	Eh
CPCM Dielectric	-0.03515682	Eh
Nuclear Repulsion	2438.95055373	Eh
Dispersion correction	-0.019898501	Eh

Report data

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